CID 155431898

2422988-95-0

Structural Information

Molecular Formula

C₇H₅BrN₂O₂S

SMILES

C1=CC2=C(C=C1Br)S(=NC2=O)(=O)N

InChI

InChI=1S/C7H5BrN2O2S/c8-4-1-2-5-6(3-4)13(9,12)10-7(5)11/h1-3H,(H2,9,10,11,12)

InChIKey

WDJQZSZWEDCJNI-UHFFFAOYSA-N

Compound name

1-amino-6-bromo-1-oxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 259.9255 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	260.932776	133.1
[M+Na]+	282.914718	149.4
[M-H]-	258.918224	140.3
[M+NH4]+	277.959323	157.8
[M+K]+	298.888658	137.3
[M+H-H2O]+	242.922760	134.7
[M+HCOO]-	304.923701	151.7
[M+CH3COO]-	318.939351	150.1
[M+Na-2H]-	280.900166	140.9
[M]+	259.92495142	155.0
[M]-	259.92604858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe